ContaminantDB: (RS)-(+/-)-sulpiride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:40:55 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017831

Identification

Common Name

(RS)-(+/-)-sulpiride

Class

Small Molecule

Description

A member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Sulpiride	ChEBI
5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide	ChEBI
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide	ChEBI
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-O-anisamide	ChEBI
Sulpirid	ChEBI
Sulpirida	ChEBI
Sulpiridum	ChEBI
Sulpyrid	ChEBI
Dogmatyl	Kegg
5-(Aminosulphonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide	Generator
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulphamoylbenzamide	Generator
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulphamoyl-O-anisamide	Generator
Levosulpiride	HMDB
Areu brand OF sulpiride	MeSH, HMDB
Eglonyl	MeSH, HMDB
Hexal brand OF sulpiride	MeSH, HMDB
Psicocen	MeSH, HMDB
Sanofi synthelabo brand OF sulpiride	MeSH, HMDB
vertigo Neogama	MeSH, HMDB
Almirall brand OF sulpiride	MeSH, HMDB
Arminol	MeSH, HMDB
Desitin brand OF sulpiride	MeSH, HMDB
Dolorgiet brand OF sulpiride	MeSH, HMDB
Ekilid	MeSH, HMDB
Erempharma brand OF sulpiride	MeSH, HMDB
Lebopride	MeSH, HMDB
Sanofi-synthelabo brand OF sulpiride	MeSH, HMDB
Sulp	MeSH, HMDB
Sulperide	MeSH, HMDB
Sulpitil	MeSH, HMDB
Sulpor	MeSH, HMDB
Uriach brand OF sulpiride	MeSH, HMDB
vertigo-Meresa	MeSH, HMDB
vertigo-Neogama	MeSH, HMDB
Aiglonyl	MeSH, HMDB
Deponerton	MeSH, HMDB
Desisulpid	MeSH, HMDB
Dogmatil	MeSH, HMDB
Dolmatil	MeSH, HMDB
Fumouzer brand OF sulpiride	MeSH, HMDB
Hennig brand OF sulpiride	MeSH, HMDB
Hoechst brand OF sulpiride	MeSH, HMDB
Pharmacia brand OF sulpiride	MeSH, HMDB
Pontiride	MeSH, HMDB
Psicofarma brand OF sulpiride	MeSH, HMDB
Spyfarma brand OF sulpiride	MeSH, HMDB
Synédil	MeSH, HMDB
Neogama	MeSH, HMDB
Allphar brand OF sulpiride	MeSH, HMDB
Centrum brand OF sulpiride	MeSH, HMDB
Digton	MeSH, HMDB
Guastil	MeSH, HMDB
Hormosan brand OF sulpiride	MeSH, HMDB
Krewel brand OF sulpiride	MeSH, HMDB
Meresa	MeSH, HMDB
Rosemont brand OF sulpiride	MeSH, HMDB
Sulpivert	MeSH, HMDB
Tepavil	MeSH, HMDB
vertigo Meresa	MeSH, HMDB

Chemical Formula

C₁₅H₂₃N₃O₄S

Average Molecular Mass

341.426 g/mol

Monoisotopic Mass

341.141 g/mol

CAS Registry Number

15676-16-1

IUPAC Name

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide

Traditional Name

sulpiride

SMILES

CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)

InChI Key

BGRJTUBHPOOWDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Organosulfonic acid amide
N-alkylpyrrolidine
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:32168 )
benzamides (CHEBI:32168 )
N-alkylpyrrolidine (CHEBI:32168 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.63 m³·mol⁻¹	ChemAxon
Polarizability	36.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9051000000-fc43a13ec398aad888f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-03di-3972000000-4f53a77ce37004c9eac3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0109000000-838e3fc396f400ef6f4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-2901000000-15575a206ad43d931d6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-3900000000-b83b6287d83301602f00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a6r-8900000000-5a447dc363e7b3d43351	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9200000000-0a29790b32c5ae5e192a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9000000000-32eb95f9c75cc8d8ee85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0009000000-b451c07c9adbe534b75c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ox-0049000000-eaadc21e5bafdd34a66e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0090000000-16b776d58e4e2dbc163e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0090000000-9fda88d7482dee887457	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0006-0009000000-338379e29df68a5396b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0006-0209000000-d61c87359158078fa846	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-2931000000-6a28d0dd33433a572e50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-4940000000-dcee56e4387108740566	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-8960000000-9f1a7605079446735287	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03e9-9620000000-c3bb475e828d5f8c88aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-3972000000-4f53a77ce37004c9eac3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-4940000000-9b2cb139fd5f8b5aacec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0519000000-709a0cc07372655e216e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-2931000000-a4feed04814e6a775edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qm-9300000000-41411c150a46fffcffd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0019000000-908ca17fb0c5d8ea4da3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-6936000000-913d80650e823e5a057c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-e9d0ec345582ac120e35	Spectrum